{"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL1456742", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1456742", "molecule_chembl_id": "CHEMBL1456742", "parent_chembl_id": "CHEMBL1456742"}, "molecule_properties": {"alogp": "4.62", "aromatic_rings": 3, "full_molformula": "C20H19NO4S2", "full_mwt": "401.51", "hba": 5, "hbd": 1, "heavy_atoms": 27, "mw_freebase": "401.51", "np_likeness_score": "-1.51", "num_ro5_violations": 0, "psa": "72.47", "qed_weighted": "0.63", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cccc(C)c1C", "molfile": "\n     RDKit          2D\n\n 27 29  0  0  0  0  0  0  0  0999 V2000\n    5.1132   -2.6803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2487   -3.7199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8583   -1.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8979   -2.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2230   -5.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3791   -4.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3682   -3.4649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3286   -2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6612   -2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0737   -3.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6612   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9937   -2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5586   -4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1751   -3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7272   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9467   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3756   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4301   -4.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5341   -3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9467   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3756   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2371   -4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7891   -3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6612    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4722   -2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.7080   -5.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0862   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  3  2  0\n  1  4  2  0\n  1  7  1  0\n  1  8  1  0\n  2 10  1  0\n  2 12  1  0\n  5 13  1  0\n  5 26  1  0\n  6 13  2  0\n  7 14  1  0\n  8  9  1  0\n  8 10  2  0\n  9 11  1  0\n  9 12  2  0\n 10 13  1  0\n 11 16  2  0\n 11 17  1  0\n 14 15  2  0\n 14 18  1  0\n 15 19  1  0\n 15 25  1  0\n 16 20  1  0\n 17 21  2  0\n 18 22  2  0\n 19 23  2  0\n 19 27  1  0\n 20 24  2  0\n 21 24  1  0\n 22 23  1  0\nM  END\n> <chembl_id>\nCHEMBL1456742\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C20H19NO4S2/c1-13-8-7-11-17(14(13)2)21-27(23,24)19-16(15-9-5-4-6-10-15)12-26-18(19)20(22)25-3/h4-12,21H,1-3H3", "standard_inchi_key": "QUNLVGIQQCSWKU-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}